8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene

C14H12BrFN2 — CID 162760577

IUPAC8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
SMILESFc1ccc(-c2nn3c(c2Br)CCC2CC23)cc1
InChIInChI=1S/C14H12BrFN2/c15-13-11-6-3-9-7-12(9)18(11)17-14(13)8-1-4-10(16)5-2-8/h1-2,4-5,9,12H,3,6-7H2
InChIKeyQBFKYMYAPXERRQ-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.96
Rot. Bonds1

About 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene

8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene (PubChem CID 162760577) has the molecular formula C14H12BrFN2 and a molecular weight of 307.17 g/mol. Its IUPAC name is 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene.

Molecular Properties

Compound Name8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
PubChem CID162760577
Molecular FormulaC14H12BrFN2
Molecular Weight307.17 g/mol
Exact Mass306.02
IUPAC Name8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
SMILESFc1ccc(-c2nn3c(c2Br)CCC2CC23)cc1
InChIInChI=1S/C14H12BrFN2/c15-13-11-6-3-9-7-12(9)18(11)17-14(13)8-1-4-10(16)5-2-8/h1-2,4-5,9,12H,3,6-7H2
InChIKeyQBFKYMYAPXERRQ-UHFFFAOYSA-N
XLogP3.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-9-(5-fluoro-2-pyridinyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
CID 162760408
(7R)-3-bromo-2-(4-fluorophenyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 175714245
(2S,4R)-8-(5-fluoro-1H-pyrazolo[3,4-b]pyridin-4-yl)-9-(5-fluoro-2-pyridinyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene
CID 169306104
3-bromo-6,6-difluoro-2-(4-fluorophenyl)-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 169305930
3-bromo-5,5-bis(deuteriomethyl)-2-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-b]pyrazole
CID 175892955
[2-(4-fluorophenyl)-6-methyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl] hydrogen carbonate
CID 67455041
3-bromo-7-cyclopropyl-2-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841736
4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole
CID 169231441
3-bromo-N-cyclopentyl-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 69447740
1-tert-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592475
4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine
CID 90240870
2,3,5,6-tetrakis(4-fluorophenyl)pyrazine
CID 132966321

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene?
The IUPAC name of 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene (CID 162760577) is 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene.
What is the SMILES notation for 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene?
The canonical SMILES for 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene is Fc1ccc(-c2nn3c(c2Br)CCC2CC23)cc1.
What is the InChIKey of 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene?
The InChIKey is QBFKYMYAPXERRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2/c15-13-11-6-3-9-7-12(9)18(11)17-14(13)8-1-4-10(16)5-2-8/h1-2,4-5,9,12H,3,6-7H2.
What are the key properties of 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene?
8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene has a molecular weight of 307.17 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(4-fluorophenyl)-1,10-diazatricyclo[5.3.0.02,4]deca-7,9-diene is sourced from PubChem (CID 162760577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).